Stability of bonds, kinetic stability, energy parameters, spectral characterization, GC–MS and molecular descriptors studies on coumarine, 3-[2-(1-methyl-2-imidazolylthio)-1-oxoethyl]

In the current study, the CMIO molecules synthesised from carbinol crude of the Hybanthus Enneaspermus plant was identified in GC–MS results. The vibrational frequencies assigned through theoretical and experimental results are well correlated. The electronic transitions n→π*, n→σ* performed by the TD-DFT approach. The optimized geometry structure found stability for single bonds (S1single bondC15), double bonds (C19double bondC21) and was compared with XRD values. Donor-acceptor interaction and highest bond strength investigated by the NBO population. Energy gap, electrophilicity, nucleophilicity index, Mulliken population analysis, MEP plot analysis of reactive sites, and all the theoretical parameters interpreted by the B3LYP/6–311G(d,p) technique. Moreover, the various degree-based topological indices used to analyse the CMIO molecules and the docking studies show excellent binding energy between ligand and 2RFN protein against kidney cancer activity.